1-cyclohexyl-3-methyl-2-(2-methylphenyl)imidazo[5,1-b][1,3]benzoxazol-9-ium

C23H25N2O+ — CID 140964907

IUPAC1-cyclohexyl-3-methyl-2-(2-methylphenyl)imidazo[5,1-b][1,3]benzoxazol-9-ium
SMILESCc1ccccc1-n1c(C)c2oc3ccccc3[n+]2c1C1CCCCC1
InChIInChI=1S/C23H25N2O/c1-16-10-6-7-13-19(16)24-17(2)23-25(20-14-8-9-15-21(20)26-23)22(24)18-11-4-3-5-12-18/h6-10,13-15,18H,3-5,11-12H2,1-2H3/q+1
InChIKeyJZOPDNJWICYNKG-UHFFFAOYSA-N
MW345.47 g/mol
LogP5.63
Rot. Bonds2

About 1-cyclohexyl-3-methyl-2-(2-methylphenyl)imidazo[5,1-b][1,3]benzoxazol-9-ium

1-cyclohexyl-3-methyl-2-(2-methylphenyl)imidazo[5,1-b][1,3]benzoxazol-9-ium (PubChem CID 140964907) has the molecular formula C23H25N2O+ and a molecular weight of 345.47 g/mol. Its IUPAC name is 1-cyclohexyl-3-methyl-2-(2-methylphenyl)imidazo[5,1-b][1,3]benzoxazol-9-ium.

Molecular Properties

Compound Name1-cyclohexyl-3-methyl-2-(2-methylphenyl)imidazo[5,1-b][1,3]benzoxazol-9-ium
PubChem CID140964907
Molecular FormulaC23H25N2O+
Molecular Weight345.47 g/mol
Exact Mass345.20
IUPAC Name1-cyclohexyl-3-methyl-2-(2-methylphenyl)imidazo[5,1-b][1,3]benzoxazol-9-ium
SMILESCc1ccccc1-n1c(C)c2oc3ccccc3[n+]2c1C1CCCCC1
InChIInChI=1S/C23H25N2O/c1-16-10-6-7-13-19(16)24-17(2)23-25(20-14-8-9-15-21(20)26-23)22(24)18-11-4-3-5-12-18/h6-10,13-15,18H,3-5,11-12H2,1-2H3/q+1
InChIKeyJZOPDNJWICYNKG-UHFFFAOYSA-N
XLogP5.63
TPSA22.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.47
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-tert-butyl-3-methyl-2-(2-methylphenyl)imidazo[5,1-b][1,3]benzoxazol-9-ium
CID 140964990
5-cyclohexyl-3-cyclopentyl-1,5-dimethyl-2-(2-methylphenyl)pyrrolo[1,2-c]imidazol-4-ium
CID 140964665
1,4,4-tricyclohexyl-3-methyl-2-(2-methylphenyl)imidazo[1,5-a]indol-9-ium
CID 140964659
3,5-dicyclohexyl-1-methyl-2-(2-methylphenyl)-5-phenylpyrrolo[1,2-c]imidazol-4-ium
CID 140964508
5-cyclohexyl-1,4-dimethyl-3-(2-methylphenyl)-2-(trideuteriomethyl)imidazol-1-ium
CID 140964687
5-cyclohexyl-3-cyclopentyl-5-deuterio-1-methyl-2-(2-methylphenyl)imidazo[5,1-a]isoindol-4-ium
CID 140964527
4-cyclohexyl-1,3,4-trimethyl-2-(2-methylphenyl)imidazo[1,5-a]indol-9-ium
CID 140964900
5,5-dicyclohexyl-1,3-dimethyl-2-(2-methylphenyl)pyrrolo[1,2-c]imidazol-4-ium
CID 140964973
5-cyclohexyl-1,3-dimethyl-2-(2-methylphenyl)-5-phenylpyrrolo[1,2-c]imidazol-4-ium
CID 140964587
3-benzylsulfanyl-5-cyclohexyl-4-(2-methylphenyl)-1,2,4-triazole
CID 42798458
1-cyclopentyl-2-methyl-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-a]benzimidazol-2-ium
CID 140932386
5,7-dimethyl-6-(2-methylphenyl)imidazo[5,1-b][1,3]oxazol-4-ium
CID 140964554

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-methyl-2-(2-methylphenyl)imidazo[5,1-b][1,3]benzoxazol-9-ium?
The IUPAC name of 1-cyclohexyl-3-methyl-2-(2-methylphenyl)imidazo[5,1-b][1,3]benzoxazol-9-ium (CID 140964907) is 1-cyclohexyl-3-methyl-2-(2-methylphenyl)imidazo[5,1-b][1,3]benzoxazol-9-ium.
What is the SMILES notation for 1-cyclohexyl-3-methyl-2-(2-methylphenyl)imidazo[5,1-b][1,3]benzoxazol-9-ium?
The canonical SMILES for 1-cyclohexyl-3-methyl-2-(2-methylphenyl)imidazo[5,1-b][1,3]benzoxazol-9-ium is Cc1ccccc1-n1c(C)c2oc3ccccc3[n+]2c1C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3-methyl-2-(2-methylphenyl)imidazo[5,1-b][1,3]benzoxazol-9-ium?
The InChIKey is JZOPDNJWICYNKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N2O/c1-16-10-6-7-13-19(16)24-17(2)23-25(20-14-8-9-15-21(20)26-23)22(24)18-11-4-3-5-12-18/h6-10,13-15,18H,3-5,11-12H2,1-2H3/q+1.
What are the key properties of 1-cyclohexyl-3-methyl-2-(2-methylphenyl)imidazo[5,1-b][1,3]benzoxazol-9-ium?
1-cyclohexyl-3-methyl-2-(2-methylphenyl)imidazo[5,1-b][1,3]benzoxazol-9-ium has a molecular weight of 345.47 g/mol, XLogP of 5.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-methyl-2-(2-methylphenyl)imidazo[5,1-b][1,3]benzoxazol-9-ium is sourced from PubChem (CID 140964907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).